2-heptylfuran

C11H18O — CID 19603

IUPAC2-heptylfuran
SMILESCCCCCCCc1ccco1
InChIInChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3
InChIKeyBHTUFJXTYNLISA-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.79
Rot. Bonds6

About 2-heptylfuran

2-heptylfuran (PubChem CID 19603) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2-heptylfuran.

Molecular Properties

Compound Name2-heptylfuran
PubChem CID19603
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2-heptylfuran
SMILESCCCCCCCc1ccco1
InChIInChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3
InChIKeyBHTUFJXTYNLISA-UHFFFAOYSA-N
XLogP3.79
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,5-Dimethylfuran
CID 12266
2-Methylfuran
CID 10797
2-Pentylfuran
CID 19602
5-Methylfurfural
CID 12097
2-Acetylfuran
CID 14505
2-Ethylfuran
CID 18554
2-Butylfuran
CID 20534
2-Ethyl-5-methylfuran
CID 74346
2-Furyl pentyl ketone
CID 61738
Furfuryl methyl ketone
CID 228583
2-Butyrylfuran
CID 228588
2-Pentanoylfuran
CID 231325

Frequently Asked Questions

What is the IUPAC name of 2-heptylfuran?
The IUPAC name of 2-heptylfuran (CID 19603) is 2-heptylfuran.
What is the SMILES notation for 2-heptylfuran?
The canonical SMILES for 2-heptylfuran is CCCCCCCc1ccco1.
What is the InChIKey of 2-heptylfuran?
The InChIKey is BHTUFJXTYNLISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3.
What are the key properties of 2-heptylfuran?
2-heptylfuran has a molecular weight of 166.26 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylfuran is sourced from PubChem (CID 19603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).